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Manuscript title: Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates
Journal: Chem. Sci.
DOI: 10.1039/D2SC00436D
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2022-01-04T18:00:52Z | - |
| dc.date.available | 2022-04-19T11:33:46Z | - |
| dc.date.created | 2022-01-04T19:00:51.214+01:00 | - |
| dc.date.issued | 2022-01-04T19:00:51.214+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/35492 | - |
| dc.description | LuLuLu, BP86/TZP(M,N,O)-DZP(H,C)/ZORA | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates DOI: 10.1039/D2SC00436D Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-227 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D2SC00436D | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | transition metal complexes | - |
| dc.subject | coordination chemistry | - |
| dc.subject | dft | - |
| dc.subject | inorganic chemistry | - |
| dc.subject | lanthanides | - |
| dc.title | LuLuLu | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-01-04T18:00:52Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | BP86 | en |
| cml.basisset | TZP | en |
| cml.basisset | DZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.formula.generic | C105H69Lu3N5O18 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Lanthanide trimers - DOI: 10.19061/iochem-bd-1-227 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/35492
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